TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 741.593 | Formula: C36H36Cl2F6N4O2
H donors: 1 H acceptors: 2 LogP: 8.95 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NCN(C21CCN(CC2)CCC1CCN(C(C1)Cc1ccc(c(c1)Cl)Cl)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
InChi: 1S/C36H36Cl2F6N4O2/c37-30-7-6-24(18-31(30)38)17-29-16-23(9-13-47(29)32(49)25-19-26(35(39,40)41)21-27(20-25)36(42,43)44)8-12-46-14-10-34(11-15-46)33(50)45-22-48(34)28-4-2-1-3-5-28/h1-7,18-21,23,29H,8-17,22H2,(H,45,50)
InChiKey: VXGFPSFJYWTKHV-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0466	0.1208
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.006	0.0118
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0145	0.1891
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0096	0.1049
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0024	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0157	0.0353
Schistosoma mansoni	hypothetical protein	0.004	0.0443	0.0521
Trichomonas vaginalis	DNA helicase recq, putative	0.0013	0.0096	0.1049
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0024	0.003
Onchocerca volvulus		0.0007	0.0024	0.0559
Loa Loa (eye worm)	hypothetical protein	0.001	0.006	0.0118
Echinococcus granulosus	microtubule associated protein 2	0.0681	0.8501	1
Brugia malayi	CHE-14 protein	0.0042	0.0462	0.109
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0024	0.017
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0024	0.0061
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0232	0.1998
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.1683	0.1664
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0024	0.003
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0466	0.1182
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0139	0.0331
Echinococcus multilocularis	nicotinamide phosphoribosyltransferase	0.0334	0.4143	0.4129
Treponema pallidum	nicotinate phosphoribosyltransferase	0.0062	0.0717	0.5
Schistosoma mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	0.0334	0.4143	0.4874
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0232	0.2996
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0232	0.3115
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0173	0.0203
Trypanosoma cruzi	nicotinate phosphoribosyltransferase, putative	0.0062	0.0717	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0232	0.0533
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0462	0.6312
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0232	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.1736	0.1716
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0232	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.058	0.1375
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0232	1
Loa Loa (eye worm)	cytochrome b	0.0312	0.3861	0.9317
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0024	0.017
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.1683	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1437	0.345
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0157	0.0353
Mycobacterium tuberculosis	Nicotinic acid phosphoribosyltransferase PncB2	0.0062	0.0717	1
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0157	0.0379
Schistosoma mansoni	DNA helicase recq1	0.001	0.006	0.0071
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.0096	0.0832
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0466	0.6379
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0157	0.0379
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.006	0.0156
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0007	0.0024	0.0032
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0466	0.6379
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.1736	0.2042
Echinococcus granulosus	nicotinamide phosphoribosyltransferase	0.0334	0.4143	0.486
Onchocerca volvulus		0.0023	0.0232	1
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0024	0.003
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0136	0.0353
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0462	0.109
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0145	0.1891
Echinococcus multilocularis	expressed conserved protein	0.0091	0.1085	0.1064
Echinococcus granulosus	cytochrome B	0.0312	0.3861	0.4527
Echinococcus multilocularis	protein patched	0.0042	0.0462	0.0439
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0024	0.003
Schistosoma mansoni	hypothetical protein	0.004	0.0443	0.0521
Leishmania major	nicotinate phosphoribosyltransferase, putative	0.0062	0.0717	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0145	0.1891
Wolbachia endosymbiont of Brugia malayi	cytochrome b subunit of the bc complex	0.0312	0.3861	0.5
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.006	0.0156
Toxoplasma gondii	apocytochrome b, putative	0.0312	0.3861	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.006	0.0043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0232	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0145	0.1891
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0157	0.0353
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0235	0.3049
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0232	0.2996
Loa Loa (eye worm)	oxidoreductase	0.0007	0.0024	0.003
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0024	0.017
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.006	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0157	0.0353
Toxoplasma gondii	patched family protein	0.0006	0.0011	0.003
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.006	0.0118
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0235	0.025
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0024	0.017
Schistosoma mansoni	cytochrome b	0.0312	0.3861	0.4542
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.1685	0.196
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.006	0.0037
Schistosoma mansoni	patched 1	0.0042	0.0462	0.0543
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0232	0.0533
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0422	0.3642
Schistosoma mansoni	DNA helicase recq5	0.001	0.006	0.0071
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0462	0.0517
Trypanosoma brucei	nicotinate phosphoribosyltransferase, putative	0.0062	0.0717	1
Plasmodium falciparum	cytochrome b	0.0312	0.3861	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0157	0.5
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.006	0.0118
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0024	0.017
Toxoplasma gondii	patched family protein	0.0006	0.0011	0.003
Toxoplasma gondii	patched family protein	0.0006	0.0011	0.003
Brugia malayi	Pre-B cell enhancing factor precursor	0.0334	0.4143	1
Echinococcus granulosus	expressed conserved protein	0.0091	0.1085	0.1252
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0462	0.109
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0232	0.0533
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0235	0.0542
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0157	0.2061
Schistosoma mansoni	acetyl-CoA synthetase	0.0007	0.0024	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1159	0.2778
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0235	0.0212
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0024	0.017
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0199	0.0487
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0024	0.003
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0232	0.0533
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.1736	0.4174
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0007	0.0024	0.0032
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0024	0.0061
Mycobacterium tuberculosis	Nicotinic acid phosphoribosyltransferase PncB1	0.0062	0.0717	1
Plasmodium vivax	cytochrome b	0.0312	0.3861	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0024	0.017
Toxoplasma gondii	hypothetical protein	0.0006	0.0011	0.003
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0096	0.1049
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0422	0.1067
Loa Loa (eye worm)	pre-B cell enhancing factor	0.0334	0.4143	1
Onchocerca volvulus		0.0007	0.0024	0.0559
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0422	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0462	0.0439
Schistosoma mansoni	hypothetical protein	0.004	0.0443	0.0521
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0232	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0232	0.3115
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0235	0.3049
Schistosoma mansoni	cytochrome b	0.0312	0.3861	0.4542
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0232	0.0533
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0157	0.6421
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0466	0.0522
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.1159	0.1138
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0235	0.0542
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0232	0.2996
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.006	0.0127
Schistosoma mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	0.0062	0.0717	0.0844
Schistosoma mansoni	nicotinate phosphoribosyltransferase	0.0062	0.0717	0.0844
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0232	1
Onchocerca volvulus		0.0007	0.0024	0.0559
Entamoeba histolytica	nicotinate phosphoribosyltransferase, putative	0.0062	0.0717	0.619
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0007	0.0024	0.0205
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0232	1
Plasmodium falciparum	nicotinate phosphoribosyltransferase, putative	0.0062	0.0717	0.1834
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0024	0.017
Schistosoma mansoni	microtubule-associated protein tau	0.0681	0.8501	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.1159	0.2778
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0232	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.1159	0.1339
Onchocerca volvulus		0.0007	0.0024	0.0559
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0232	0.1998
Toxoplasma gondii	cytochrome b	0.0312	0.3861	1
Brugia malayi	cytochrome b	0.0312	0.3861	0.9317
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0466	0.1208
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0024	0.017
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0024	0.003
Echinococcus multilocularis	microtubule associated protein 2	0.0681	0.8501	0.8497
Trichomonas vaginalis	nicotinate phosphoribosyltransferase, putative	0.0062	0.0717	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0024	0.017
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0096	0.1049
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0157	0.0353
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0536	0.0513
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0024	0.003
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0232	1
Toxoplasma gondii	patched family protein	0.0006	0.0011	0.003
Schistosoma mansoni	hypothetical protein	0.004	0.0443	0.0521
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0232	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0232	0.0533
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.1178	0.1386
Loa Loa (eye worm)	acetyltransferase	0.0143	0.1736	0.4174
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0462	0.0517
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0024	0.017
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0232	0.1998
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.006	0.0043
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0024	0.003
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0007	0.0024	0.003
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0007	0.0024	0.003
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.1159	1

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL548265

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1039611